Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -186.319631 |
Energy at 298.15K | -186.324521 |
HF Energy | -185.894952 |
Nuclear repulsion energy | 101.582163 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3394 | 3262 | 0.08 | |||
2 | A' | 3062 | 2943 | 10.36 | |||
3 | A' | 2273 | 2184 | 2.99 | |||
4 | A' | 1750 | 1682 | 19.00 | |||
5 | A' | 1546 | 1486 | 8.04 | |||
6 | A' | 1397 | 1342 | 0.67 | |||
7 | A' | 1094 | 1052 | 33.72 | |||
8 | A' | 871 | 837 | 72.05 | |||
9 | A' | 778 | 747 | 152.44 | |||
10 | A' | 585 | 562 | 14.98 | |||
11 | A' | 229 | 221 | 11.09 | |||
12 | A" | 3489 | 3354 | 0.02 | |||
13 | A" | 3101 | 2980 | 5.29 | |||
14 | A" | 1416 | 1361 | 0.40 | |||
15 | A" | 1252 | 1203 | 0.01 | |||
16 | A" | 906 | 871 | 0.13 | |||
17 | A" | 437 | 420 | 15.49 | |||
18 | A" | 306 | 294 | 62.13 |
A | B | C |
---|---|---|
0.97403 | 0.15381 | 0.13942 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -1.488 | 0.709 | 0.000 |
C2 | 0.000 | 0.840 | 0.000 |
C3 | 0.745 | -0.458 | 0.000 |
N4 | 1.284 | -1.501 | 0.000 |
H5 | -1.814 | 0.215 | 0.837 |
H6 | -1.814 | 0.215 | -0.837 |
H7 | 0.295 | 1.416 | 0.887 |
H8 | 0.295 | 1.416 | -0.887 |
N1 | C2 | C3 | N4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.4938 | 2.5193 | 3.5451 | 1.0254 | 1.0254 | 2.1133 | 2.1133 | C2 | 1.4938 | 1.4963 | 2.6698 | 2.0933 | 2.0933 | 1.0980 | 1.0980 | C3 | 2.5193 | 1.4963 | 1.1741 | 2.7749 | 2.7749 | 2.1217 | 2.1217 | N4 | 3.5451 | 2.6698 | 1.1741 | 3.6389 | 3.6389 | 3.2055 | 3.2055 | H5 | 1.0254 | 2.0933 | 2.7749 | 3.6389 | 1.6748 | 2.4276 | 2.9771 | H6 | 1.0254 | 2.0933 | 2.7749 | 3.6389 | 1.6748 | 2.9771 | 2.4276 | H7 | 2.1133 | 1.0980 | 2.1217 | 3.2055 | 2.4276 | 2.9771 | 1.7733 | H8 | 2.1133 | 1.0980 | 2.1217 | 3.2055 | 2.9771 | 2.4276 | 1.7733 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 114.817 | N1 | C2 | H7 | 108.282 | |
N1 | C2 | H8 | 108.282 | C2 | N1 | H5 | 111.021 | |
C2 | N1 | H6 | 111.021 | C2 | C3 | N4 | 177.497 | |
C3 | C2 | H7 | 108.766 | C3 | C2 | H8 | 108.766 | |
H5 | N1 | H6 | 109.508 | H7 | C2 | H8 | 107.709 |